logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC00572583

 MMsINC code: MMs01233457
Type: Tautomer
Formula: C12H16N2
SMILES:   [nH]1c2c(nc1CC(C)(C)C)cccc2
InChI:   InChI=1/C12H16N2/c1-12(2,3)8-11-13-9-6-4-5-7-10(9)14-11/h4-7H,8H2,1-3H3,(H,13,14)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=40.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -3.5443  SlogP: 3.15147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899862  Sterimol/B1: 2.45967  Sterimol/B2: 3.3595  Sterimol/B3: 3.7562
  Sterimol/B4: 5.35818  Sterimol/L: 12.813 
 
 Surface and Volume Properties
  Accessible surface: 413.813  Positive charged surface: 273.555  Negative charged surface: 140.257  Volume: 204
  Hydrophobic surface: 326.538  Hydrophilic surface: 87.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01233456
ENAMINE-ZINC00572583